3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methoxymethyl)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[(4-methoxyphenyl)-methylcarbamoyl]-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methylamino)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[3-methylbutyl-[methyl-[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl]amino]pentanoate

C197H277N17O41 — CID 160889691

IUPAC3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methoxymethyl)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[(4-methoxyphenyl)-methylcarbamoyl]-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methylamino)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[3-methylbutyl-[methyl-[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl]amino]pentanoate
SMILESCNC1CCN(C(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)OC2C3COC4OCC2C4C3)Cc2ccccc2)CC1.CNc1nc2cc(N(C)C(=O)N(CCC(C)C)C[C@@H](O)[C@@H](CC(=O)OC3C4COC5OCC3C5C4)Cc3ccccc3)ccc2o1.CNc1nc2cc(NC(=O)N(CCC(C)C)C[C@@H](O)[C@@H](CC(=O)OC3C4COC5OCC3C5C4)Cc3ccccc3)ccc2o1.COC1CCN(C(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)OC2C3COC4OCC2C4C3)Cc2ccccc2)CC1.COCC1CCN(C(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)OC2C3COC4OCC2C4C3)Cc2ccccc2)CC1.COc1ccc(N(C)C(=O)N(CCC(C)C)C[C@@H](O)[C@@H](CC(=O)OC2C3COC4OCC2C4C3)Cc2ccccc2)cc1
InChIInChI=1S/C35H46N4O7.C34H44N4O7.C34H46N2O7.C32H48N2O7.C31H47N3O6.C31H46N2O7/c1-21(2)12-13-39(35(42)38(4)25-10-11-30-28(17-25)37-34(36-3)45-30)18-29(40)23(14-22-8-6-5-7-9-22)16-31(41)46-32-24-15-26-27(32)20-44-33(26)43-19-24;1-20(2)11-12-38(34(41)36-24-9-10-29-27(16-24)37-33(35-3)44-29)17-28(39)22(13-21-7-5-4-6-8-21)15-30(40)45-31-23-14-25-26(31)19-43-32(25)42-18-23;1-22(2)14-15-36(34(39)35(3)26-10-12-27(40-4)13-11-26)19-30(37)24(16-23-8-6-5-7-9-23)18-31(38)43-32-25-17-28-29(32)21-42-33(28)41-20-25;1-21(2)16-34(32(37)33-11-9-23(10-12-33)18-38-3)17-28(35)24(13-22-7-5-4-6-8-22)15-29(36)41-30-25-14-26-27(30)20-40-31(26)39-19-25;1-20(2)16-34(31(37)33-11-9-24(32-3)10-12-33)17-27(35)22(13-21-7-5-4-6-8-21)15-28(36)40-29-23-14-25-26(29)19-39-30(25)38-18-23;1-20(2)16-33(31(36)32-11-9-24(37-3)10-12-32)17-27(34)22(13-21-7-5-4-6-8-21)15-28(35)40-29-23-14-25-26(29)19-39-30(25)38-18-23/h5-11,17,21,23-24,26-27,29,32-33,40H,12-16,18-20H2,1-4H3,(H,36,37);4-10,16,20,22-23,25-26,28,31-32,39H,11-15,17-19H2,1-3H3,(H,35,37)(H,36,41);5-13,22,24-25,28-30,32-33,37H,14-21H2,1-4H3;4-8,21,23-28,30-31,35H,9-20H2,1-3H3;4-8,20,22-27,29-30,32,35H,9-19H2,1-3H3;4-8,20,22-27,29-30,34H,9-19H2,1-3H3/t23-,24?,26?,27?,29-,32?,33?;22-,23?,25?,26?,28-,31?,32?;24-,25?,28?,29?,30-,32?,33?;24-,25?,26?,27?,28-,30?,31?;2*22-,23?,25?,26?,27-,29?,30?/m111111/s1
InChIKeySOCHXFADFNOYTD-XUOPNTBRSA-N
MW3539.46 g/mol
LogP24.43
Rot. Bonds73

About 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methoxymethyl)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[(4-methoxyphenyl)-methylcarbamoyl]-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methylamino)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[3-methylbutyl-[methyl-[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl]amino]pentanoate

3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methoxymethyl)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[(4-methoxyphenyl)-methylcarbamoyl]-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methylamino)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[3-methylbutyl-[methyl-[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl]amino]pentanoate (PubChem CID 160889691) has the molecular formula C197H277N17O41 and a molecular weight of 3539.46 g/mol. Its IUPAC name is 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methoxymethyl)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[(4-methoxyphenyl)-methylcarbamoyl]-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methylamino)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[3-methylbutyl-[methyl-[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl]amino]pentanoate.

Molecular Properties

Compound Name3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methoxymethyl)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[(4-methoxyphenyl)-methylcarbamoyl]-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methylamino)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[3-methylbutyl-[methyl-[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl]amino]pentanoate
PubChem CID160889691
Molecular FormulaC197H277N17O41
Molecular Weight3539.46 g/mol
Exact Mass3537.01
IUPAC Name3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methoxymethyl)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[(4-methoxyphenyl)-methylcarbamoyl]-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methylamino)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[3-methylbutyl-[methyl-[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl]amino]pentanoate
SMILESCNC1CCN(C(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)OC2C3COC4OCC2C4C3)Cc2ccccc2)CC1.CNc1nc2cc(N(C)C(=O)N(CCC(C)C)C[C@@H](O)[C@@H](CC(=O)OC3C4COC5OCC3C5C4)Cc3ccccc3)ccc2o1.CNc1nc2cc(NC(=O)N(CCC(C)C)C[C@@H](O)[C@@H](CC(=O)OC3C4COC5OCC3C5C4)Cc3ccccc3)ccc2o1.COC1CCN(C(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)OC2C3COC4OCC2C4C3)Cc2ccccc2)CC1.COCC1CCN(C(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)OC2C3COC4OCC2C4C3)Cc2ccccc2)CC1.COc1ccc(N(C)C(=O)N(CCC(C)C)C[C@@H](O)[C@@H](CC(=O)OC2C3COC4OCC2C4C3)Cc2ccccc2)cc1
InChIInChI=1S/C35H46N4O7.C34H44N4O7.C34H46N2O7.C32H48N2O7.C31H47N3O6.C31H46N2O7/c1-21(2)12-13-39(35(42)38(4)25-10-11-30-28(17-25)37-34(36-3)45-30)18-29(40)23(14-22-8-6-5-7-9-22)16-31(41)46-32-24-15-26-27(32)20-44-33(26)43-19-24;1-20(2)11-12-38(34(41)36-24-9-10-29-27(16-24)37-33(35-3)44-29)17-28(39)22(13-21-7-5-4-6-8-21)15-30(40)45-31-23-14-25-26(31)19-43-32(25)42-18-23;1-22(2)14-15-36(34(39)35(3)26-10-12-27(40-4)13-11-26)19-30(37)24(16-23-8-6-5-7-9-23)18-31(38)43-32-25-17-28-29(32)21-42-33(28)41-20-25;1-21(2)16-34(32(37)33-11-9-23(10-12-33)18-38-3)17-28(35)24(13-22-7-5-4-6-8-22)15-29(36)41-30-25-14-26-27(30)20-40-31(26)39-19-25;1-20(2)16-34(31(37)33-11-9-24(32-3)10-12-33)17-27(35)22(13-21-7-5-4-6-8-21)15-28(36)40-29-23-14-25-26(29)19-39-30(25)38-18-23;1-20(2)16-33(31(36)32-11-9-24(37-3)10-12-32)17-27(34)22(13-21-7-5-4-6-8-21)15-28(35)40-29-23-14-25-26(29)19-39-30(25)38-18-23/h5-11,17,21,23-24,26-27,29,32-33,40H,12-16,18-20H2,1-4H3,(H,36,37);4-10,16,20,22-23,25-26,28,31-32,39H,11-15,17-19H2,1-3H3,(H,35,37)(H,36,41);5-13,22,24-25,28-30,32-33,37H,14-21H2,1-4H3;4-8,21,23-28,30-31,35H,9-20H2,1-3H3;4-8,20,22-27,29-30,32,35H,9-19H2,1-3H3;4-8,20,22-27,29-30,34H,9-19H2,1-3H3/t23-,24?,26?,27?,29-,32?,33?;22-,23?,25?,26?,28-,31?,32?;24-,25?,28?,29?,30-,32?,33?;24-,25?,26?,27?,28-,30?,31?;2*22-,23?,25?,26?,27-,29?,30?/m111111/s1
InChIKeySOCHXFADFNOYTD-XUOPNTBRSA-N
XLogP24.43
TPSA655.87 Ų
H-Bond Donors10
H-Bond Acceptors46
Rotatable Bonds73
Heavy Atoms255
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003539.46
LogP ≤ 524.43
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methoxymethyl)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[(4-methoxyphenyl)-methylcarbamoyl]-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methylamino)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[3-methylbutyl-[methyl-[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl]amino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methoxymethyl)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[(4-methoxyphenyl)-methylcarbamoyl]-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methylamino)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[3-methylbutyl-[methyl-[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl]amino]pentanoate?
The IUPAC name of 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methoxymethyl)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[(4-methoxyphenyl)-methylcarbamoyl]-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methylamino)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[3-methylbutyl-[methyl-[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl]amino]pentanoate (CID 160889691) is 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methoxymethyl)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[(4-methoxyphenyl)-methylcarbamoyl]-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methylamino)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[3-methylbutyl-[methyl-[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl]amino]pentanoate.
What is the SMILES notation for 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methoxymethyl)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[(4-methoxyphenyl)-methylcarbamoyl]-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methylamino)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[3-methylbutyl-[methyl-[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl]amino]pentanoate?
The canonical SMILES for 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methoxymethyl)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[(4-methoxyphenyl)-methylcarbamoyl]-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methylamino)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[3-methylbutyl-[methyl-[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl]amino]pentanoate is CNC1CCN(C(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)OC2C3COC4OCC2C4C3)Cc2ccccc2)CC1.CNc1nc2cc(N(C)C(=O)N(CCC(C)C)C[C@@H](O)[C@@H](CC(=O)OC3C4COC5OCC3C5C4)Cc3ccccc3)ccc2o1.CNc1nc2cc(NC(=O)N(CCC(C)C)C[C@@H](O)[C@@H](CC(=O)OC3C4COC5OCC3C5C4)Cc3ccccc3)ccc2o1.COC1CCN(C(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)OC2C3COC4OCC2C4C3)Cc2ccccc2)CC1.COCC1CCN(C(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)OC2C3COC4OCC2C4C3)Cc2ccccc2)CC1.COc1ccc(N(C)C(=O)N(CCC(C)C)C[C@@H](O)[C@@H](CC(=O)OC2C3COC4OCC2C4C3)Cc2ccccc2)cc1.
What is the InChIKey of 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methoxymethyl)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[(4-methoxyphenyl)-methylcarbamoyl]-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methylamino)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[3-methylbutyl-[methyl-[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl]amino]pentanoate?
The InChIKey is SOCHXFADFNOYTD-XUOPNTBRSA-N. The full InChI is InChI=1S/C35H46N4O7.C34H44N4O7.C34H46N2O7.C32H48N2O7.C31H47N3O6.C31H46N2O7/c1-21(2)12-13-39(35(42)38(4)25-10-11-30-28(17-25)37-34(36-3)45-30)18-29(40)23(14-22-8-6-5-7-9-22)16-31(41)46-32-24-15-26-27(32)20-44-33(26)43-19-24;1-20(2)11-12-38(34(41)36-24-9-10-29-27(16-24)37-33(35-3)44-29)17-28(39)22(13-21-7-5-4-6-8-21)15-30(40)45-31-23-14-25-26(31)19-43-32(25)42-18-23;1-22(2)14-15-36(34(39)35(3)26-10-12-27(40-4)13-11-26)19-30(37)24(16-23-8-6-5-7-9-23)18-31(38)43-32-25-17-28-29(32)21-42-33(28)41-20-25;1-21(2)16-34(32(37)33-11-9-23(10-12-33)18-38-3)17-28(35)24(13-22-7-5-4-6-8-22)15-29(36)41-30-25-14-26-27(30)20-40-31(26)39-19-25;1-20(2)16-34(31(37)33-11-9-24(32-3)10-12-33)17-27(35)22(13-21-7-5-4-6-8-21)15-28(36)40-29-23-14-25-26(29)19-39-30(25)38-18-23;1-20(2)16-33(31(36)32-11-9-24(37-3)10-12-32)17-27(34)22(13-21-7-5-4-6-8-21)15-28(35)40-29-23-14-25-26(29)19-39-30(25)38-18-23/h5-11,17,21,23-24,26-27,29,32-33,40H,12-16,18-20H2,1-4H3,(H,36,37);4-10,16,20,22-23,25-26,28,31-32,39H,11-15,17-19H2,1-3H3,(H,35,37)(H,36,41);5-13,22,24-25,28-30,32-33,37H,14-21H2,1-4H3;4-8,21,23-28,30-31,35H,9-20H2,1-3H3;4-8,20,22-27,29-30,32,35H,9-19H2,1-3H3;4-8,20,22-27,29-30,34H,9-19H2,1-3H3/t23-,24?,26?,27?,29-,32?,33?;22-,23?,25?,26?,28-,31?,32?;24-,25?,28?,29?,30-,32?,33?;24-,25?,26?,27?,28-,30?,31?;2*22-,23?,25?,26?,27-,29?,30?/m111111/s1.
What are the key properties of 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methoxymethyl)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[(4-methoxyphenyl)-methylcarbamoyl]-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methylamino)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[3-methylbutyl-[methyl-[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl]amino]pentanoate?
3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methoxymethyl)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[(4-methoxyphenyl)-methylcarbamoyl]-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methylamino)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[3-methylbutyl-[methyl-[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl]amino]pentanoate has a molecular weight of 3539.46 g/mol, XLogP of 24.43, 73 rotatable bonds, 10 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methoxymethyl)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[(4-methoxyphenyl)-methylcarbamoyl]-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl-(3-methylbutyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[[4-(methylamino)piperidine-1-carbonyl]-(2-methylpropyl)amino]pentanoate;3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-3-benzyl-4-hydroxy-5-[3-methylbutyl-[methyl-[2-(methylamino)-1,3-benzoxazol-5-yl]carbamoyl]amino]pentanoate is sourced from PubChem (CID 160889691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).